methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate

C18H24FN3O2S — CID 146704726

IUPACmethyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN3O2S/c1-18(2,13-8-10-14(19)11-9-13)12-20-17-21-15(22-25-17)6-4-5-7-16(23)24-3/h8-11H,4-7,12H2,1-3H3,(H,20,21,22)
InChIKeyQXGLFEWIKBJHQW-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.95
Rot. Bonds9

About methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate

methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate (PubChem CID 146704726) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate
PubChem CID146704726
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Namemethyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN3O2S/c1-18(2,13-8-10-14(19)11-9-13)12-20-17-21-15(22-25-17)6-4-5-7-16(23)24-3/h8-11H,4-7,12H2,1-3H3,(H,20,21,22)
InChIKeyQXGLFEWIKBJHQW-UHFFFAOYSA-N
XLogP3.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
CID 70975274
N-[[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 70977598
3-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]-1,2,4-thiadiazol-5-amine
CID 70975060
N-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-piperidin-2-ylethyl)-1,2,4-thiadiazol-5-amine
CID 70974816
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
methyl 5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977426
methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
CID 94276835
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]butanamide;hydrochloride
CID 119318753
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468
methyl 7-(7-fluoro-4-oxo-3H-quinazolin-2-yl)heptanoate
CID 169087846

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate (CID 146704726) is methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate is COC(=O)CCCCc1nsc(NCC(C)(C)c2ccc(F)cc2)n1.
What is the InChIKey of methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate?
The InChIKey is QXGLFEWIKBJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-18(2,13-8-10-14(19)11-9-13)12-20-17-21-15(22-25-17)6-4-5-7-16(23)24-3/h8-11H,4-7,12H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate?
methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate has a molecular weight of 365.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]pentanoate is sourced from PubChem (CID 146704726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).